CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08082 (7629)

Formula C₉H₁₀ClNO₂

MW 199.64

InChIKey GBARCMIFTACERW-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.453

PSA 49.33

MR 50.417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.37306

PM7_Total_Energy_ev -2284.24905

PM7_Electronic_Energy_ev -11924.93445

PM7_Dipole_Debye 2.75139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.839

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 223.15

PM7_COSMO_Volue_cubic_ang 229.19

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 9.839

PM7_Energy_Gap_ev 9.052

PM7_Global_Hardness_ev 4.526

PM7_Global_Softness_ev 0.2209456473707468

PM7_Chemical_Potential_ev -5.313

PM7_Electronigativity_ev 5.313

PM7_Back_Donation_Energy_ev -1.1315

PM7_Electrophilicity_ev 3.118423442333186

OPENEYE_Name 4-chloro-~{N}-(2-hydroxyethyl)benzamide

SMILES c1cc(ccc1C(=O)NCCO)Cl

Canonical_SMILES OCCNC(=O)c1ccc(cc1)Cl

InChI 1/C9H10ClNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)/f/h11H

InChI_3D 1S/C9H10ClNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,7,13,10,12,11/E:(1,2)(3,4)/F:m/E:m/rA:23nCCCCCCCCCNOOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7s8;d7;s9;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-2.5,0;.866,-3.5,0;.866,-1.5,0;-.866,-1.5,0;.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;1.299,-1.25,0;1.299,-4.75,0;

Duplicates DB08082

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08082.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08082.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08082.sdf

Formula	C₉H₁₀ClNO₂
MW	199.64
InChIKey	GBARCMIFTACERW-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.453
PSA	49.33
MR	50.417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.37306
PM7_Total_Energy_ev	-2284.24905
PM7_Electronic_Energy_ev	-11924.93445
PM7_Dipole_Debye	2.75139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.839
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	223.15
PM7_COSMO_Volue_cubic_ang	229.19
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	9.839
PM7_Energy_Gap_ev	9.052
PM7_Global_Hardness_ev	4.526
PM7_Global_Softness_ev	0.2209456473707468
PM7_Chemical_Potential_ev	-5.313
PM7_Electronigativity_ev	5.313
PM7_Back_Donation_Energy_ev	-1.1315
PM7_Electrophilicity_ev	3.118423442333186
OPENEYE_Name	4-chloro-~{N}-(2-hydroxyethyl)benzamide
SMILES	c1cc(ccc1C(=O)NCCO)Cl
Canonical_SMILES	OCCNC(=O)c1ccc(cc1)Cl
InChI	1/C9H10ClNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)/f/h11H
InChI_3D	1S/C9H10ClNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,7,13,10,12,11/E:(1,2)(3,4)/F:m/E:m/rA:23nCCCCCCCCCNOOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7s8;d7;s9;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-2.5,0;.866,-3.5,0;.866,-1.5,0;-.866,-1.5,0;.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;1.299,-1.25,0;1.299,-4.75,0;
Duplicates	DB08082
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08082.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08082.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08082.sdf